CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18171 (6874)

Formula C₁₉H₁₄O₆

MW 338.32

InChIKey JKUJKKGMOZDDJV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 25

Number_Rings 5

Number_Bonds 43

Rotat_Bonds 2

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 1.86

logP 3.3094

PSA 67.13

MR 90.429

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.87566

PM7_Total_Energy_ev -4291.89791

PM7_Electronic_Energy_ev -32133.24556

PM7_Dipole_Debye 4.24847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.377

PM7_LUMO_Energy_ev -0.804

PM7_COSMO_Area_square_ang 318.89

PM7_COSMO_Volue_cubic_ang 362.18

PM7_Electron_Affinity_ev 0.804

PM7_Ionization_Energy_ev 9.377

PM7_Energy_Gap_ev 8.573

PM7_Global_Hardness_ev 4.2865

PM7_Global_Softness_ev 0.23329056339671062

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.071625

PM7_Electrophilicity_ev 3.022651376414324

OPENEYE_Name (3~{S},7~{R})-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14(19),15,17-heptaen-13-one

SMILES c1cc2c(c(c1)OC)c(=O)c3c(o2)c4c(cc3OC)OC5C4C=CO5

Canonical_SMILES COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1OC)C=CO3

InChI 1/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3

InChI_3D 1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1

AuxInfo 1/0/N:18,19,1,3,2,13,14,4,16,11,8,12,9,7,5,6,15,10,17,20,24,25,23,21,22/rA:39cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;;d13;s5s6;s7s13;s16;;;d15;s8s10;s9s17;s14s17;s11s18;s12s19;s1;s2;s3;s4;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;-.5,.866,0;1,0,0;1,5.1962,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,5.1962,0;0,3.4641,0;1.5,.866,0;1.5,4.3301,0;-2.3917,4.1313,0;-3.0608,4.8744,0;1.5,2.5981,0;-1.4781,4.538,0;-1.5827,5.5326,0;3,0,0;3,5.1962,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.25,5.6292,0;-2.4956,3.6422,0;-3.5581,4.8222,0;-1.4259,4.0408,0;-1.6349,6.0298,0;2.567,-.25,0;3.25,-.433,0;3.433,.25,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;

Duplicates ChEBI18171

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18171.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18171.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18171.sdf

Formula	C₁₉H₁₄O₆
MW	338.32
InChIKey	JKUJKKGMOZDDJV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	25
Number_Rings	5
Number_Bonds	43
Rotat_Bonds	2
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	1.86
logP	3.3094
PSA	67.13
MR	90.429
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.87566
PM7_Total_Energy_ev	-4291.89791
PM7_Electronic_Energy_ev	-32133.24556
PM7_Dipole_Debye	4.24847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.377
PM7_LUMO_Energy_ev	-0.804
PM7_COSMO_Area_square_ang	318.89
PM7_COSMO_Volue_cubic_ang	362.18
PM7_Electron_Affinity_ev	0.804
PM7_Ionization_Energy_ev	9.377
PM7_Energy_Gap_ev	8.573
PM7_Global_Hardness_ev	4.2865
PM7_Global_Softness_ev	0.23329056339671062
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.071625
PM7_Electrophilicity_ev	3.022651376414324
OPENEYE_Name	(3~{S},7~{R})-11,15-dimethoxy-6,8,20-trioxapentacyclo[10.8.0.0^{2,9}.0^{3,7}.0^{14,19}]icosa-1,4,9,11,14(19),15,17-heptaen-13-one
SMILES	c1cc2c(c(c1)OC)c(=O)c3c(o2)c4c(cc3OC)OC5C4C=CO5
Canonical_SMILES	COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1OC)C=CO3
InChI	1/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3
InChI_3D	1S/C19H14O6/c1-21-10-4-3-5-11-15(10)17(20)16-12(22-2)8-13-14(18(16)24-11)9-6-7-23-19(9)25-13/h3-9,19H,1-2H3/t9-,19+/m0/s1
AuxInfo	1/0/N:18,19,1,3,2,13,14,4,16,11,8,12,9,7,5,6,15,10,17,20,24,25,23,21,22/rA:39cCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHH/rB:d1;s1;;;;;s2d5;d4s7;s6d7;d3s5;s4d6;;d13;s5s6;s7s13;s16;;;d15;s8s10;s9s17;s14s17;s11s18;s12s19;s1;s2;s3;s4;s13;s14;s16;s17;s18;s18;s18;s19;s19;s19;/rC:;-.5,.866,0;1,0,0;1,5.1962,0;1,1.7321,0;1,3.4641,0;-.5,4.3301,0;0,1.7321,0;0,5.1962,0;0,3.4641,0;1.5,.866,0;1.5,4.3301,0;-2.3917,4.1313,0;-3.0608,4.8744,0;1.5,2.5981,0;-1.4781,4.538,0;-1.5827,5.5326,0;3,0,0;3,5.1962,0;2.5,2.5981,0;-.5,2.5981,0;-.6691,5.9393,0;-2.5608,5.7405,0;2.5,.866,0;2.5,4.3301,0;-.25,-.433,0;-1,.866,0;1.25,-.433,0;1.25,5.6292,0;-2.4956,3.6422,0;-3.5581,4.8222,0;-1.4259,4.0408,0;-1.6349,6.0298,0;2.567,-.25,0;3.25,-.433,0;3.433,.25,0;2.567,5.4462,0;3.433,4.9462,0;3.25,5.6292,0;
Duplicates	ChEBI18171
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18171.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18171.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18171.sdf